Cancer is a major public health problem in the world. There is a great need to apply novel technologies and drugs to revolutionize multiple aspects of cancer diagnosis and therapy. Advances in nanotechnology and nanomaterials have the potential to achieve the objective of early diagnosis and early therapy of cancer in the future. During the past few years, fullerene and its derivatives have been considered as some of the most promising nanomaterials because of their unique properties that enable a variety of medicinal applications. They can deliver drugs or small therapeutic molecules to the cancer cells. In this review, we will discuss how fullerene derivatives have been introduced into the field of cancer diagnosis and therapy. It will be highlighted that fullerene derivatives are used as anti-tumor drugs. Furthermore, preparation, characterization, pharmacokinetics and bio-distribution of fullerene and its derivatives reported in recent years will be summarized.