In this study, we used a virtual crystal approximation (VCA) method based on the first-principle density functional theory and the generalized gradient approximation (GGA) form to establish a body centered cubic structure model of NbTaTiZr alloys. In order to provide a theoretic basis for optimizing the NbTaTiZr alloy according to the requirement of orthopedic implant materials, we computed the structural and mechanical properties of the model alloys including elasticity, anisotropy, hardness and wear resistance, and the influence of the components on these properties. The results show that Nb and Ta can improve the ductility and bond properties of the alloys. The increase of Ti element content is conducive to the reduction of Young"s modulus and shear modulus of the multi-component alloy, which significantly improves the plasticity of the alloy. We also found that However, in order to match the alloys to the natural bone in terms of Poisson"s ratio, the content of Ti should be strictly controlled. The influence of Ta, Nb, Zr and Ti on the anisotropy of the alloy enhances successively. The Poisson’s ratio of NbTa1.4TiZr alloy is comparable to that of the ultrahigh molecular weight polyethylene (UHMWPE) used for artificial hip joint and most close to the micro-hardness of human cortical bone.