The energy storage devices used in today’s society are mainly lithium batteries. At present, the anode material of commercial lithium batteries is generally graphite. Although lithium battery has superior performance compared with other energy storage methods, it still has many problems, such as poor safety, low specific capacity, and slow charging speed. In recent years, although some researchers have proposed graphene as anode material, the results show that although graphene can partly alleviate the above problems, it cannot meet the needs of industrial and domestic applications. Therefore, we investigate the properties of MoO2, MoS2 and MoSe2 as battery anode materials. These three materials have good conductivity, and anions are the same main group. The effects of anionic electronegativity on battery performance can be compared and discussed. We obtain the binding energy, diffusion barrier, voltage, stable adsorption site and corresponding charge transfer of Li on the above three materials by first-principles calculations. We find that MoO2, MoS2 and MoSe2 have their own advantages and disadvantages as battery anode materials. MoO2 has the strongest binding capacity with lithium ion and the closest adsorption degree. MoS2 is slightly inferior and MoSe2 has the weakest binding capacity. This feature will lead to MoO2 having higher specific capacity and the ability to prevent lithium dendrite growth. However, considering the lower diffusion barrier, lithium ion in MoSe2 is easier to diffuse and the charging rate of the MoSe2 based lithium battery would be higher, while lithium ion in MoO2 is not easy to diffuse and the charging rate could be low. In general, the three anode can improve the battery performance in different aspects, and have a wide application prospect.