In the in-depth research that has been conducted on nanometer biomaterials, how to use the biomass resources with high activity and low toxicity to prepare nanomaterials for biomedical applications has attracted much attention. To realize efficient and comprehensive utilization of biomass, bagasse xylan/andrographolide (BX/AD) was ued as a raw material and glycyrrhetinic acid (GA) as an esterification agent to synthesize bagasse xylan/andrographolide esterified derivative (GA-BX/AD). Then, the bagasse xylan/andrographolide grafted and esterified derivative (GA-BX/AD-g-IA) was synthesized by the graft crosslinking reactions using itaconic acid (IA) as graft monomer. The better synthesis conditions were optimized by single factor experiments, the degree of esterification substitution (DS) was 0.43, and the grafting rate (G) of the product reached 42%. The structure and properties of the product were characterized by FTIR, XRD, DTG, SEM, and 1H NMR. The results showed that the product morphology was significantly changed, and the nanoparticles were spherical with a particle size of about 100 nm. The anti-cancer activity of the product was measured. The molecular docking simulations revealed that the product had good docking activity with human glucocorticoid protein (6CFN) with a binding free energy of 14.38 kcal/mol. The MTT assay showed that the product had a strong inhibitory effect on the growth of human liver cancer cells (BEL-7407) and gastric cancer cells (MGC80-3), with inhibition ratio of 38.41 ± 5.32% and 32.69 ± 4.87%. Therefore, this nanomaterial is expected to be applied to the development and utilization of drug carriers and functional materials.