The effects of the kinds (M = V, Cr, Mn, Fe, Co, and Ni) and separation distances (d = 3.252, 4.600, 5.635, 6.504, 7.273, and 8.607 Å for (0, i = 1–6) configurations, respectively) of two identical 3d transition metal (TM) atoms M doping on the structural, electronic and magnetic properties of ZnO have been investigated by using spin‐polarized first‐principles calculations. The formation energies of two identical M atoms doped ZnO systems are lower under O‐rich condition than under Zn‐rich condition and the formation energy minimization shows the Mn‐doped ZnO system is the easiest to form and there exists a clustering trend for two identical M dopants. The ferromagnetic coupling between two identical M atoms under double‐exchange mechanism leads to V (0, i = 1–6), Cr (0, i = 1–6), Fe (0, 2), and Ni (0, i = 4–6) cases to be half‐metal with integer total magnetic moments of 6, 8, 8, and 4 μB, respectively. Whereas, the antiferromagnetic coupling between two identical M atom under superexchange mechanism leads to Mn (0, i = 1–6) and Co (0, i = 1–6) cases as well as Fe (0, i ≠ 2) and Ni (0, i = 1–3) cases to be nonmagnetic semiconductor as well as nonmagnetic metal, respectively.