The relation between polymer molecular chains arrangement and ice adhesion was studied at the molecular scale, and the energy states of water molecules on the poly(tetrafluoroethylene) surface were analyzed to explain the energy essence of ice adhesion. The ice adhesion on crystalline poly(tetrafluoroethylene) displayed a clear anisotropy phenomenon. Further research proved that the energy states of water molecules along the vertical direction of the molecular chains fluctuated regularly, and the water molecules in gaps between molecular chains were in the energy troughs, leading to the formation of energy traps. Water molecules needed more energy from outside to escape the energy traps, causing additional resistance to the ice movement and obvious increase of ice adhesion. Therefore, ice adhesion was closely related to the distribution of energy traps in the direction of ice removing, which mainly depended on the possibility of molecular chains perpendicularly arranged in the direction of ice removing.