Nanomaterials, that is, materials made up of individual units between 1 and 100 nanometers, have lately involved a lot of attention since they offer a lot of potential in many fields, including pharmacy and biomedicine, owed to their exceptional physicochemical properties arising from their high surface area and nanoscale size. Smart engineering of nanostructures through appropriate surface or bulk functionalization endows them with multifunctional capabilities, opening up new possibilities in the biomedical field such as biosensing, drug delivery, imaging, medical implants, cancer treatment and tissue engineering. This article highlights up-to-date research in nanomaterials functionalization for biomedical applications. A summary of the different types of nanomaterials and the surface functionalization strategies is provided. Besides, the use of nanomaterials in diagnostic imaging, drug/gene delivery, regenerative medicine, cancer treatment and medical implants is reviewed. Finally, conclusions and future perspectives are provided.