Research and development of new drug carriers are crucial to the research of drugs. Due to their unique hollow structure and nano-diameter, carbon nanotubes (CNTs) can be used as drug carriers. Functionalization of CNTs with peptides, proteins, nucleic acids or even drug molecules, the so obtained functionalized CNTs can be used as carriers to deliver bioactive molecules into cells without causing any toxicity. The research progress of CNTs as drug carriers in recent years is summarized, and the CNTs' cytotoxicity and their ability to penetrate cells are discussed, and the methods of functionalizing carbon nanotubes are also mentioned in the paper. Along with the advancement of CNTs in drug carriers system, the relationship between the way to functionalize CNTs and the so obtained modified CNTs' ability to penetrate into cells, including the effect of dimension, should be further studied. Preparation of functionalized CNTs with high solubility and low toxicity as drug carriers will be the main research areas in the near future.