The effects of grain size on the lattice distortion, Fermi energy and Fermi velocity of nanocrystalline zirconium are investigated in this paper. Further more, the relation of the grain sizes with the lattice distortion, Fermi energy and Fermi velocity is founded. We have calculated the rate of lattice distortion and the value of Fermi energy and Fermi velocity. These results show that the lattice distortion of nanocrystalline zirconium is expanded. The lattice distortion increases with the grain size decreasing, while the values of Fermi energy and Fermi velocity increase with the grain size increasing