Peptide iron chelate is widely regarded as one of the best iron supplements for relieving iron deficiency. In this study, a new type of walnut peptide iron (WP-Fe) chelate was prepared using low molecular weight walnut peptides (WP) as raw materials. Under the conditions of this study, the chelation rate and iron content of the WP-Fe chelate were 71.87 ± 1.60% and 113.11 ± 2.52 mg/g, respectively. Fourier transform infrared spectroscopy (FTIR), zeta potential, amino acid composition, and other structural analysis showed that WP-Fe is formed by the combination of carboxyl, amino and carbonyl with Fe 2+ . The WP-Fe chelate exhibits a honeycomb-like bulk structure different from that of WP. In addition, we predicted and established the binding model of ferrous ion and WP by molecular docking technology. After chelation, the free radical scavenging ability of the WP-Fe chelate was significantly higher than that of the WP. Overall, the WP-Fe chelate has high iron-binding capacity and antioxidant activity. We believe that peptides from different sources also have better iron binding capacity, and peptide iron chelates are expected to become a promising source of iron supplement and antioxidant activities.