The dendrimer has a high degree of geometric symmetry, a precise and controllable molecular size, a large number of surface-active functional groups, a rich cavity inside the molecule, and a controlled molecular chain growth. The unique structural properties of the above-mentioned macromolecules have made it a research hot spot in many fields. Molecular simulation technology, as a new scientific research method, plays an important role in the basic theory and applied research of dendrimers. This paper reviews the basic progress of molecular simulation technology in the field of dendrimers in recent years, including the application of dendrimers in medicine, DNA, pharmaceutical carriers, proteins, amino acids, and so on.