Gold nanomaterials have potential applications in biosensors and biomedicine due to their controllable synthesis steps, high biocompatibility, low toxicity and easy surface modification. However, there are still various limitations including low water solubility and stability, which greatly affect their applications. In addition, some synthetic methods are very complicated and costly. Therefore, huge efforts have been made to improve their properties. This review mainly introduces the strategies for surface modification of gold nanomaterials, such as amines, biological small molecules and organic small molecules as well as the biological applications of these functionalized AuNPs. We aim to provide effective ideas for better functionalization of gold nanomaterials in the future.