To study the effect of different shapes of hole defects in coal and rocks on their mechanical behavior and macro damage law, the microscopic mechanical parameters required for particle flow code (PFC) simulation were calibrated with laboratory test data, and then the evolution process of crack and stress field in coal and rocks with circle, square, triangular and trapezoidal holes under uniaxial compression were researched. The findings indicate that: the existence of hole defects lowers the elastic modulus, peak stress, peak strain and other mechanical parameters of coal and rock, and the reduction degree is influenced by the shape of defect. Meanwhile, the existence of hole defects promotes the generation and evolution of meso-cracks in coal and rock. For coal and rock with hole defects, the crack initiation stress and expansion stress are less than those of intact coal and rocks. The crack initiation stress and expansion stress of coal and rocks with trapezoidal hole defects are the smallest, and the coal and rocks with circular hole defects are the largest. The existence of hole defects weakens the damage degree of coal and rocks to some extent. With the increase of axial strain, the evolution curve of the number of meso-cracks shows stage characteristics, which consists of the calm period before the crack initiation point, the stable growth stage between the crack initiation point and the dilatation point, and the accelerated growth stage after the dilatation point. Before the initiation of crack, the concentration zone of compressive stress is located on the left and right sides of the hole defect, and the concentration zone of tensile stress is located on the upper and lower sides of the hole defect. The concentration of tensile stress is the main reason for the initiation and propagation of cracks, while the existence of compressive stress chain among macroscopic cracks is the cause of the residual strength of coal and rocks after failure.